1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea

C14H12BrFN2O — CID 2242078

IUPAC1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea
SMILESCc1cc(NC(=O)Nc2ccccc2F)ccc1Br
InChIInChI=1S/C14H12BrFN2O/c1-9-8-10(6-7-11(9)15)17-14(19)18-13-5-3-2-4-12(13)16/h2-8H,1H3,(H2,17,18,19)
InChIKeyPCWHFXMSJOSOGB-UHFFFAOYSA-N
MW323.17 g/mol
LogP4.54
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea

1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea (PubChem CID 2242078) has the molecular formula C14H12BrFN2O and a molecular weight of 323.17 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea
PubChem CID2242078
Molecular FormulaC14H12BrFN2O
Molecular Weight323.17 g/mol
Exact Mass322.01
IUPAC Name1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea
SMILESCc1cc(NC(=O)Nc2ccccc2F)ccc1Br
InChIInChI=1S/C14H12BrFN2O/c1-9-8-10(6-7-11(9)15)17-14(19)18-13-5-3-2-4-12(13)16/h2-8H,1H3,(H2,17,18,19)
InChIKeyPCWHFXMSJOSOGB-UHFFFAOYSA-N
XLogP4.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea (CID 2242078) is 1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea is Cc1cc(NC(=O)Nc2ccccc2F)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea?
The InChIKey is PCWHFXMSJOSOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O/c1-9-8-10(6-7-11(9)15)17-14(19)18-13-5-3-2-4-12(13)16/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea?
1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea has a molecular weight of 323.17 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-(2-fluorophenyl)urea is sourced from PubChem (CID 2242078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).